2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone

C17H19F3N4OS — CID 133346959

IUPAC2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CNc2ncnc3sc4c(c23)CCC4)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4OS/c18-17(19,20)16(25)24-6-4-10(5-7-24)8-21-14-13-11-2-1-3-12(11)26-15(13)23-9-22-14/h9-10H,1-8H2,(H,21,22,23)
InChIKeyHAKOOVFILPONHI-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.39
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone (PubChem CID 133346959) has the molecular formula C17H19F3N4OS and a molecular weight of 384.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone
PubChem CID133346959
Molecular FormulaC17H19F3N4OS
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CNc2ncnc3sc4c(c23)CCC4)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4OS/c18-17(19,20)16(25)24-6-4-10(5-7-24)8-21-14-13-11-2-1-3-12(11)26-15(13)23-9-22-14/h9-10H,1-8H2,(H,21,22,23)
InChIKeyHAKOOVFILPONHI-UHFFFAOYSA-N
XLogP3.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone (CID 133346959) is 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone is O=C(N1CCC(CNc2ncnc3sc4c(c23)CCC4)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone?
The InChIKey is HAKOOVFILPONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS/c18-17(19,20)16(25)24-6-4-10(5-7-24)8-21-14-13-11-2-1-3-12(11)26-15(13)23-9-22-14/h9-10H,1-8H2,(H,21,22,23).
What are the key properties of 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone has a molecular weight of 384.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 133346959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).